2-[(1-ethyl-1H-pyrazol-4-yl)methanesulfonyl]acetic acid

• ChemBase ID: 283606
• Molecular Formular: C8H12N2O4S
• Molecular Mass: 232.25688
• Monoisotopic Mass: 232.05177787
• SMILES: S(=O)(=O)(CC(=O)O)Cc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CS(=O)(=O)CC(=O)O
• InChI: InChI=1S/C8H12N2O4S/c1-2-10-4-7(3-9-10)5-15(13,14)6-8(11)12/h3-4H,2,5-6H2,1H3,(H,11,12)
• InChIKey: ZJAPANALDZJCMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-pyrazol-4-yl)methanesulfonyl]acetic acid
• IUPAC Traditional name: (1-ethylpyrazol-4-yl)methanesulfonylacetic acid
• Synonyms: 2-{[(1-ethyl-1H-pyrazol-4-yl)methane]sulfonyl}acetic acid

Database IDs

• MDL Number: MFCD11215396
• PubChem SID: 180669137
• PubChem CID: 45602140

CALCULATED PROPERTIES

• Acid pKa: 3.2699733
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9406242
• LogD (pH = 7.4): -4.14237
• Log P: -0.9206785
• Molar Refractivity: 64.5502 cm^3
• Polarizability: 21.121078 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.823

Product Information

• Purity: 95%